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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:12:57 UTC

Update Date

2021-09-24 04:12:57 UTC

HMDB ID

HMDB0303733

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anthemoside

Description

NSC407303 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on NSC407303.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652305221920322D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0303733
     RDKit          3D
Anthemoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.0163    4.3049   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    3.0721   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.1979   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.8489   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.0513   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.3841   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -0.4974   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -1.8407    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -2.6734    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -2.2956    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -1.4330   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.3645   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    1.1613   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.5820   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3415   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.8896   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4503   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.5373    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.5975    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -1.6667    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -1.8720    3.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3526   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.7575    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.4543   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.8764   -0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -0.9316   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.3809   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.7185   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    3.3068   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    4.6757   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    2.5264   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    2.6547   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    1.4280   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -0.0938   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -3.0564   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.3794    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8471   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -0.4904   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -1.1375   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.5652    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -2.4358    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.6826    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -2.6041    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.3262   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464   -1.4624    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6304   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.9794    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.0225   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.6080   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.3434   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    5.2619   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

  Mrv1652305221920322D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303733

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2

> <INCHI_KEY>
KMOUJOKENFFTPU-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25393368616227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.4386210403333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.74134076567965

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.29763989132591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
105.05829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apigetrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303733
     RDKit          3D
Anthemoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.0163    4.3049   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    3.0721   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.1979   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.8489   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.0513   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.3841   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -0.4974   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -1.8407    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -2.6734    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -2.2956    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -1.4330   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.3645   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    1.1613   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.5820   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3415   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.8896   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4503   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.5373    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.5975    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -1.6667    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -1.8720    3.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3526   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.7575    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.4543   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.8764   -0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -0.9316   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.3809   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.7185   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    3.3068   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    4.6757   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    2.5264   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    2.6547   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    1.4280   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -0.0938   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -3.0564   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.3794    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8471   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -0.4904   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -1.1375   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.5652    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -2.4358    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.6826    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -2.6041    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.3262   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464   -1.4624    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6304   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.9794    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.0225   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.6080   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.3434   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    5.2619   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   15                                                       
CONECT    7   13   14                                                       
CONECT    8   16   22                                                       
CONECT    9    1    2   14                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   29                                                  
CONECT   12    5   17   24                                                  
CONECT   13    7   17   25                                                  
CONECT   14    7    9   30                                                  
CONECT   15    6   17   30                                                  
CONECT   16    8   18   31                                                  
CONECT   17   12   13   15                                                  
CONECT   18   16   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   29   31                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   11   21                                                       
CONECT   30   14   15                                                       
CONECT   31   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303733
HETATM    1  O1  UNL     1       3.016   4.305  -0.641  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.883   3.072  -0.521  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.956   2.198  -0.409  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.763   0.849  -0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.899  -0.051  -0.163  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.195   0.384  -0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.266  -0.497  -0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.061  -1.841   0.065  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.161  -2.673   0.173  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.766  -2.296   0.081  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.697  -1.433  -0.030  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.520   0.365  -0.259  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.485   1.161  -0.362  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.200   0.582  -0.334  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.936   1.341  -0.436  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.226   0.890  -0.420  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.607  -0.450  -0.295  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.372  -0.537   0.869  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.266  -1.597   0.838  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.934  -1.667   2.196  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.005  -1.872   3.214  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.384  -1.353  -0.177  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.482  -0.758   0.397  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.826  -0.454  -1.286  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.839   0.876  -0.888  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.397  -0.932  -1.500  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.944  -0.381  -2.686  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.758   2.719  -0.569  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.486   3.307  -0.599  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.679   4.676  -0.731  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.621   2.526  -0.495  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.936   2.655  -0.432  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.451   1.428  -0.275  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.272  -0.094  -0.081  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.573  -3.056  -0.648  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.629  -3.379   0.186  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.698  -1.847  -0.011  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.113  -0.490  -0.229  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.753  -1.138  -0.207  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.779  -2.565   0.653  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.740  -2.436   2.212  1.00  0.00           H  
HETATM   42  H11 UNL     1      -5.452  -0.683   2.376  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.396  -2.604   2.930  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.636  -2.326  -0.661  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.146  -1.462   0.596  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.456  -0.630  -2.172  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.020   0.979   0.095  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.369  -2.022  -1.579  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.837   0.608  -2.614  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.617   3.343  -0.651  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.150   5.262  -0.809  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   38
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   39
CONECT   18   19
CONECT   19   20   22   40
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   31   31
CONECT   30   51
END

HMDB0303733
     RDKit          3D
Anthemoside
 51 54  0  0  0  0  0  0  0  0999 V2000
    3.0163    4.3049   -0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    3.0721   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.1979   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.8489   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -0.0513   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.3841   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -0.4974   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -1.8407    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -2.6734    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -2.2956    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -1.4330   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.3645   -0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    1.1613   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.5820   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.3415   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.8896   -0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.4503   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.5373    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.5975    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -1.6667    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -1.8720    3.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3526   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -0.7575    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -0.4543   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.8764   -0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -0.9316   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.3809   -2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.7185   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    3.3068   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    4.6757   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    2.5264   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    2.6547   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    1.4280   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -0.0938   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734   -3.0564   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -3.3794    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -1.8471   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -0.4904   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -1.1375   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -2.5652    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -2.4358    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.6826    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -2.6041    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -2.3262   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464   -1.4624    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.6304   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.9794    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.0225   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.6080   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.3434   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    5.2619   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 26 17  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Apigenin 7-glucoside	HMDB
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	HMDB
7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
7-O-b-D-Glucopyranosyloxy-4',5-dihydroxyflavone	HMDB
7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone	HMDB
Apigenin 7-glucoside	HMDB
Apigenin 7-O-beta-D-glucopyranoside	HMDB
Apigenin 7-O-beta-D-glucoside	HMDB
Apigenin 7-O-glucoside	HMDB
Apigetrin	HMDB
Cosmetin	HMDB
Cosmosioside	HMDB

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

apigetrin

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2

InChI Key

KMOUJOKENFFTPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (APIGENIN-7-O-BETA-D-GLUCOSIDE )

Ontology

Not Available

Exogenous (HMDB: HMDB0303733)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.68	ALOGPS
logP	0.44	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.06 m³·mol⁻¹	ChemAxon
Polarizability	42.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	200.431	32859911
AllCCS	[M+H-H2O]+	197.915	32859911
AllCCS	[M+Na]+	203.409	32859911
AllCCS	[M+NH4]+	202.747	32859911
AllCCS	[M-H]-	197.267	32859911
AllCCS	[M+Na-2H]-	197.536	32859911
AllCCS	[M+HCOO]-	197.988	32859911
DeepCCS	[M+H]+	197.512	30932474
DeepCCS	[M-H]-	195.117	30932474
DeepCCS	[M-2H]-	228.397	30932474
DeepCCS	[M+Na]+	203.433	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anthemoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h9r-9824600000-567e189dd673d843539c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthemoside GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4630019000-85044957389b5ad8d827	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anthemoside LC-ESI-TOF , negative-QTOF	splash10-001i-0000900000-6b95a61b7f083354af67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anthemoside LC-ESI-TOF , negative-QTOF	splash10-0159-0090500000-9dec13c3df392c53fc7f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anthemoside LC-ESI-TOF , negative-QTOF	splash10-001i-0000900000-114bf84bfc5450c46662	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anthemoside LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-3a998f4ea3964dd9d677	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anthemoside LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-eedd23913ab9497a0eac	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Positive-QTOF	splash10-00e9-0190700000-4094363a069be5593125	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Positive-QTOF	splash10-00di-0090000000-4b8001448c2a23e3a916	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Positive-QTOF	splash10-0ukc-2190000000-d25f0c37fcff01727a3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Positive-QTOF	splash10-00e9-0190700000-4094363a069be5593125	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Positive-QTOF	splash10-00di-0090000000-4b8001448c2a23e3a916	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Positive-QTOF	splash10-0ukc-2190000000-d25f0c37fcff01727a3c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Negative-QTOF	splash10-00lr-1151900000-5bea025836d0995b59b8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Negative-QTOF	splash10-014i-1090200000-3ac7bf2055fa907c27c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Negative-QTOF	splash10-014i-2290000000-dfdcd876379bf0b96be0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Negative-QTOF	splash10-00lr-1151900000-5bea025836d0995b59b8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Negative-QTOF	splash10-014i-1090200000-3ac7bf2055fa907c27c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Negative-QTOF	splash10-014i-2290000000-dfdcd876379bf0b96be0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Negative-QTOF	splash10-001i-0000900000-8a57ecfe06cc17beaacc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Negative-QTOF	splash10-00lr-0050900000-b0e5143102bdac14bc9a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Negative-QTOF	splash10-014i-0090100000-1ab58254ebee39817492	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 10V, Positive-QTOF	splash10-00e9-0090400000-a13084c9260832310c4e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 20V, Positive-QTOF	splash10-00di-0090100000-2994723320db13df20c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthemoside 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020153

KNApSAcK ID

Not Available

Chemspider ID

4532607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5385553

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Anthemoside (HMDB0303733)

MOL for HMDB0303733 (Anthemoside)

3D MOL for HMDB0303733 (Anthemoside)

3D SDF for HMDB0303733 (Anthemoside)

3D-SDF for HMDB0303733 (Anthemoside)

PDB for HMDB0303733 (Anthemoside)

3D PDB for HMDB0303733 (Anthemoside)

SMILES for HMDB0303733 (Anthemoside)

INCHI for HMDB0303733 (Anthemoside)

Structure for HMDB0303733 (Anthemoside)

3D Structure for HMDB0303733 (Anthemoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra